Information card for entry 2228241

Structure parameters

• Chemical name: 3,4,7-Trimethyl-2-(4-methylphenyl)-2<i>H</i>-pyrazolo[3,4-<i>d</i>]pyridazin- 5-ium thiocyanate
• Formula: C16 H17 N5 S
• Calculated formula: C16 H17 N5 S
• SMILES: [S-]C#N.[nH+]1nc(C)c2nn(c(c2c1C)C)c1ccc(cc1)C
• Title of publication: 3,4,7-Trimethyl-2-(4-methylphenyl)-2<i>H</i>-pyrazolo[3,4-<i>d</i>]pyridazin-5-ium thiocyanate
• Authors of publication: Abdel-Aziz, Hatem A.; Bari, Ahmed; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3344
• a: 18.2445 ± 0.0005 Å
• b: 7.3341 ± 0.0002 Å
• c: 24.2396 ± 0.0008 Å
• α: 90°
• β: 106.121 ± 0.003°
• γ: 90°
• Cell volume: 3115.89 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes